Anderson Mixing compressor with linear-response preconditioning. More...

#include <LrAmPreCompressor.h>

Inheritance diagram for Pscf::Rpg::LrAmPreCompressor< D >:

Public Member Functions
	LrAmPreCompressor (System< D > &system)
	Constructor.

	~LrAmPreCompressor ()
	Destructor.

void	readParameters (std::istream &in)
	Read all parameters and initialize.

void	setup (bool isContinuation)
	Initialize just before entry to iterative loop.

int	compress ()
	Compress to obtain partial saddle point w+.

void	outputTimers (std::ostream &out)
	Write a report of time contributions used by this algorithm.

void	clearTimers ()
	Reset / clear all timers.

double	computeError (DeviceArray< cudaReal > &residTrial, DeviceArray< cudaReal > &fieldTrial, std::string errorType, int verbose)
	Compute and return error used to test for convergence.

Public Member Functions inherited from Pscf::AmIteratorTmpl< Compressor< D >, DeviceArray< cudaReal > >
	AmIteratorTmpl ()
	Constructor.

	~AmIteratorTmpl ()
	Destructor.

void	readParameters (std::istream &in)
	Read all parameters and initialize.

int	solve (bool isContinuation=false)
	Iterate to a solution.

void	outputTimers (std::ostream &out)
	Log output timing results.

void	clearTimers ()
	Clear timers.

std::string	errorType () const
	Obtain error type.

Protected Member Functions
template<typename Type >
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.

Protected Member Functions inherited from Pscf::AmIteratorTmpl< Compressor< D >, DeviceArray< cudaReal > >
void	setMaxItr (int maxItr)
	Set value of maxItr.

void	setMaxHist (int maxHist)
	Set value of maxHist (number of retained previous states)

void	setErrorType (std::string errorType)
	Set and validate value of errorType string.

void	readErrorType (std::istream &in)
	Read and validate the optional errorType string parameter.

virtual bool	isValidErrorType ()
	Checks if a string is a valid error type.

virtual double	norm (DeviceArray< cudaReal > const &hist)
	Find the L2 norm of a vector.

void	allocateAM ()
	Allocate memory required by AM algorithm, if necessary.

virtual void	clear ()
	Clear information about history.

virtual double	computeError (DeviceArray< cudaReal > &residTrial, DeviceArray< cudaReal > &fieldTrial, std::string errorType, int verbose)
	Compute and return error used to test for convergence.

double	computeError (int verbose)
	Compute and return error used to test for convergence.

DeviceArray< cudaReal > const &	residual () const
	Return the current residual vector by const reference.

DeviceArray< cudaReal > const &	field () const
	Return the current field or state vector by const reference.

int	verbose () const
	Verbosity level, allowed values 0, 1, or 2.

int	totalItr ()
	Return the total number of iterations needed to converge.

double	timerTotal ()
	Get total time.

double	timerMDE ()
	Get time solving modified diffusion equation (MDE).

double	timerAM ()
	Get total time for AM algorithm, excluding MDE solution.

double	timerResid ()
	Get time computing residual.

double	timerError ()
	Get time evaluating scalar error.

double	timerCoeff ()
	Get time evaluating Anderson mixing coefficients.

double	timerOmega ()
	Get time updating w fields.

bool	isAllocatedAM () const
	Have data structures required by the AM algorithm been allocated?

ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.

ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.

Additional Inherited Members
Protected Attributes inherited from Pscf::AmIteratorTmpl< Compressor< D >, DeviceArray< cudaReal > >
std::string	errorType_
	Type of error criterion used to test convergence.

Detailed Description

template<int D>
class Pscf::Rpg::LrAmPreCompressor< D >

Anderson Mixing compressor with linear-response preconditioning.

Class LrAmPreCompressor implements an Anderson mixing algorithm in which the residual is defined using a preconditioning scheme that would yield a Jacobian of unity if applied to a homogeneous system. The residual in the unpreconditioned form of Anderson mixing is a vector in which each that represents a deviations in the sum of volume fractions from unity. In this preconditioned algorithm, each Fourier component of this deviation is multiplied by the inverse of Fourier representation of the linear response of total concentration to changes in pressure in a homogeneous system of the same chemical composition as the system of interest.

Definition at line 47 of file LrAmPreCompressor.h.

Constructor & Destructor Documentation

◆ LrAmPreCompressor()

template<int D>

Pscf::Rpg::LrAmPreCompressor< D >::LrAmPreCompressor ( System< D > & system )

Constructor.

Parameters

system System object associated with this compressor.

Definition at line 28 of file LrAmPreCompressor.tpp.

◆ ~LrAmPreCompressor()

template<int D>

Pscf::Rpg::LrAmPreCompressor< D >::~LrAmPreCompressor ( )

Destructor.

Definition at line 37 of file LrAmPreCompressor.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpg::LrAmPreCompressor< D >::readParameters ( std::istream & in )

Read all parameters and initialize.

Parameters

in	input filestream

Definition at line 42 of file LrAmPreCompressor.tpp.

◆ setup()

template<int D>

void Pscf::Rpg::LrAmPreCompressor< D >::setup ( bool isContinuation )

virtual

Initialize just before entry to iterative loop.

This function is called by the solve function before entering the loop over iterations. Store the current values of the fields at the beginning of iteration

Parameters

isContinuation true iff continuation within a sweep

Reimplemented from Pscf::AmIteratorTmpl< Compressor< D >, DeviceArray< cudaReal > >.

Definition at line 51 of file LrAmPreCompressor.tpp.

References Pscf::Prdc::Cuda::VecOp::eqV().

◆ compress()

template<int D>

int Pscf::Rpg::LrAmPreCompressor< D >::compress ( )

Compress to obtain partial saddle point w+.

Returns: 0 for convergence, 1 for failure

Definition at line 106 of file LrAmPreCompressor.tpp.

◆ outputTimers()

template<int D>

void Pscf::Rpg::LrAmPreCompressor< D >::outputTimers ( std::ostream & out )

Write a report of time contributions used by this algorithm.

Parameters

out	output stream to which to write

Definition at line 258 of file LrAmPreCompressor.tpp.

◆ clearTimers()

template<int D>

void Pscf::Rpg::LrAmPreCompressor< D >::clearTimers ( )

Reset / clear all timers.

Definition at line 268 of file LrAmPreCompressor.tpp.

◆ computeError()

template<int D>

double Pscf::Rpg::LrAmPreCompressor< D >::computeError	(	DeviceArray< cudaReal > &	residTrial,
		DeviceArray< cudaReal > &	fieldTrial,
		std::string	errorType,
		int	verbose )

Compute and return error used to test for convergence.

Parameters

residTrial	current residual vector
fieldTrial	current field vector
errorType	type of error
verbose	verbosity level of output report.

Returns: error measure used to test for convergence.

Definition at line 281 of file LrAmPreCompressor.tpp.

References Pscf::Prdc::Cuda::VecOp::addEqV(), Util::Log::file(), Pscf::Prdc::Cuda::VecOp::subVS(), UTIL_CHECK, and UTIL_THROW.

◆ readOptional()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::readOptional	(	std::istream &	in,
		const char *	label,
		Type &	value )

inlineprotected

Add and read a new optional ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, false).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 319 of file ParamComposite.h.

The documentation for this class was generated from the following files:

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LrAmPreCompressor()

◆ ~LrAmPreCompressor()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ compress()

◆ outputTimers()

◆ clearTimers()

◆ computeError()

◆ readOptional()